Density functional theory calculations of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains

It has been proposed recently based on molecular dynamics simulations that electron irradiation of graphene nanoribbons of alternating width can lead to creation of 1D hybrid nanoobjects composed of alternating double carbon chains and polycyclic hydrocarbon regions [1]. We have performed density functional theory calculations of such 1D hybrid nanoobjects using Quantum ESPRESSO [2]. Semi-local exchange and correlation functional of Perdew, Burke and Ernzerhof [3]  and screened exchange hybrid density functional of Heyd, Scuseria and Ernzerhof [4] were used. The dependences of structure, magnetic and electronic properies on the length of chains and type of the polycyclic hydrocarbon region were studied.

I.V.L acknowledges the IKUR HPC project "First-principles simulations of complex condensed matter in exascale computers" funded by MCIN and by the European Union NextGenerationEU/PRTR-C17.I1, as well as by the Department of Education of the Basque Government through the collaboration agreement with nanoGUNE within the framework of the IKUR Strategy, computer resources at MareNostrum and the technical support provided by Barcelona Supercomputing Center (RES grant nos. FI-2022-1-0023, FI-2022-2-0035, FI-2022-3-0048 and FI-2023-1-0037). A.M.P., and Y.E.L. acknowledge the support by the Russian Science Foundation grant No. 23-42-10010, https://rscf.ru/en/project/23-42-10010/. S.A.V. and N.A.P. acknowledge support by the Belarusian Republican Foundation for Fundamental Research (Grant No. F23RNF-049) and by the Belarusian National Research Program "Convergence-2025".

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[2] P. Giannozzi et al., “Advanced capabilities for materials modelling with Quantum ESPRESSO,” J. Phys.: Condens. Matter 29, 465901 (2017).

[3] J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).

[4] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys. 118, 8207–8215 (2003).